(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide

C14H11Br2NO3 — CID 50879117

IUPAC(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1cc(Br)ccc1-c1oc(/C=C/C(N)=O)cc1Br
InChIInChI=1S/C14H11Br2NO3/c1-19-12-6-8(15)2-4-10(12)14-11(16)7-9(20-14)3-5-13(17)18/h2-7H,1H3,(H2,17,18)/b5-3+
InChIKeyWFNPUPRBTUORAY-HWKANZROSA-N
MW401.05 g/mol
LogP3.98
Rot. Bonds4

About (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide

(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide (PubChem CID 50879117) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide
PubChem CID50879117
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1cc(Br)ccc1-c1oc(/C=C/C(N)=O)cc1Br
InChIInChI=1S/C14H11Br2NO3/c1-19-12-6-8(15)2-4-10(12)14-11(16)7-9(20-14)3-5-13(17)18/h2-7H,1H3,(H2,17,18)/b5-3+
InChIKeyWFNPUPRBTUORAY-HWKANZROSA-N
XLogP3.98
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide (CID 50879117) is (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide is COc1cc(Br)ccc1-c1oc(/C=C/C(N)=O)cc1Br.
What is the InChIKey of (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is WFNPUPRBTUORAY-HWKANZROSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c1-19-12-6-8(15)2-4-10(12)14-11(16)7-9(20-14)3-5-13(17)18/h2-7H,1H3,(H2,17,18)/b5-3+.
What are the key properties of (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide?
(E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 401.05 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-5-(4-bromo-2-methoxyphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 50879117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).